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Title: Materials Data on K3NaP2(O3F)2 by Materials Project

Abstract

K3NaP2(O3F)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine equivalent O2- and one F1- atom. There are six shorter (2.94 Å) and three longer (3.20 Å) K–O bond lengths. The K–F bond length is 2.66 Å. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 2.91 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.44 Å. P5+ is bonded to three equivalent O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.66 Å. O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one P5+ atom.more » F1- is bonded in a distorted linear geometry to one K1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-7257
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3NaP2(O3F)2; F-K-Na-O-P
OSTI Identifier:
1287622
DOI:
https://doi.org/10.17188/1287622

Citation Formats

The Materials Project. Materials Data on K3NaP2(O3F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287622.
The Materials Project. Materials Data on K3NaP2(O3F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1287622
The Materials Project. 2020. "Materials Data on K3NaP2(O3F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1287622. https://www.osti.gov/servlets/purl/1287622. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1287622,
title = {Materials Data on K3NaP2(O3F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3NaP2(O3F)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine equivalent O2- and one F1- atom. There are six shorter (2.94 Å) and three longer (3.20 Å) K–O bond lengths. The K–F bond length is 2.66 Å. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 2.91 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.44 Å. P5+ is bonded to three equivalent O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.66 Å. O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one P5+ atom. F1- is bonded in a distorted linear geometry to one K1+ and one P5+ atom.},
doi = {10.17188/1287622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}